Utilizing the Built-In Electric Field of SnS2/C3N Heterostructure to Promote High-Performance Lithium-Ion Batteries

• Published in: Journal of physical chemistry. C Vol. 128; no. 15; pp. 6189 - 6197
• Main Authors: Shi, Xuerui, Li, Jialin, Zhang, Xiaojiao, Li, Mingjun, Jing, Qun, Fang, Guozhao, Long, Mengqiu
• Format: Journal Article
• Language: English
• Published: American Chemical Society 18.04.2024
• Subjects: C: Energy Conversion and Storage
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.3c07488

Creating a heterostructure is crucial for achieving excellent performance in lithium-ion batteries (LIBs), as it can result in novel electrochemical behaviors. In this work, we have constructed a SnS2/C3N heterostructure employing first-principles calculations, which greatly improves the stiffness of SnS2 and corrects the limitations of C3N, resulting in a new high-performance anode by combining their respective advantages. The results show that the SnS2/C3N heterostructure generates a built-in electric field, which greatly boosts the adsorption energy and promotes the electron transfer of rich Li ions to the substrate. Moreover, the electrochemical performance of the SnS2/C3N heterostructure demonstrates that it has a moderate average open circuit voltage, high Li-ion storage capacity, and a low diffusion barrier, making it an ideal anode material for LIBs. Our theoretical results on the proposed SnS2/C3N heterostructure deepen the understanding of LIB mechanisms and provide a reasonable design for advanced high-density LIBs.